#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2007279
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  656
_journal_page_last  659
_publ_section_title
;
Structural Investigation of Biphenyl Derivatives
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_cif_authors_sg_Hall 'P 2y1'
loop_
_publ_author_name
  'Nieger, Martin'
  'Hupfer, Heike'
  'Bolte, Michael'
_chemical_formula_moiety  'C24 H28 O'
_chemical_formula_sum  'C24 H28 O'
_chemical_formula_weight  332.46
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  10.0620(10)
_cell_length_b  16.3070(10)
_cell_length_c  11.398(2)
_cell_angle_alpha  90.00
_cell_angle_beta  97.830(10)
_cell_angle_gamma  90.00
_cell_volume  1852.8(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.192
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  295(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .1902(3)  .60393(17)  .3213(2)  .0342(6) Uani d . 1 . . C
  C2  .3280(3)  .60581(16)  .3658(2)  .0330(6) Uani d . 1 . . C
  C3  .4142(3)  .55762(18)  .3093(3)  .0430(7) Uani d . 1 . . C
  H3  .5052  .5575  .3380  .052 Uiso calc R 1 . . H
  C4  .3690(3)  .51017(19)  .2123(3)  .0504(8) Uani d . 1 . . C
  H4  .4294  .4790  .1762  .060 Uiso calc R 1 . . H
  C5  .2354(3)  .50862(19)  .1688(3)  .0499(8) Uani d . 1 . . C
  H5  .2046  .4768  .1029  .060 Uiso calc R 1 . . H
  C6  .1468(3)  .55496(18)  .2240(2)  .0408(7) Uani d . 1 . . C
  H6  .0558  .5532  .1952  .049 Uiso calc R 1 . . H
  O21  .32835(17)  .63257(11)  .57897(15)  .0373(4) Uani d . 1 . . O
  C21  .3804(2)  .65960(17)  .4723(2)  .0334(6) Uani d . 1 . . C
  C22  .5313(3)  .65234(19)  .5091(2)  .0403(6) Uani d . 1 . . C
  H22A  .5770  .6671  .4425  .048 Uiso calc R 1 . . H
  H22B  .5533  .5957  .5292  .048 Uiso calc R 1 . . H
  C23  .5831(3)  .7066(2)  .6145(3)  .0494(8) Uani d . 1 . . C
  H23A  .5435  .6891  .6832  .059 Uiso calc R 1 . . H
  H23B  .6796  .7005  .6324  .059 Uiso calc R 1 . . H
  C24  .5493(3)  .7959(2)  .5892(3)  .0549(8) Uani d . 1 . . C
  H24A  .5767  .8283  .6598  .066 Uiso calc R 1 . . H
  H24B  .5981  .8156  .5271  .066 Uiso calc R 1 . . H
  C25  .4006(3)  .8065(2)  .5514(3)  .0497(8) Uani d . 1 . . C
  H25A  .3822  .8633  .5294  .060 Uiso calc R 1 . . H
  H25B  .3529  .7938  .6175  .060 Uiso calc R 1 . . H
  C26  .3499(3)  .75125(17)  .4471(2)  .0379(6) Uani d . 1 . . C
  H26A  .3910  .7680  .3788  .045 Uiso calc R 1 . . H
  H26B  .2537  .7584  .4277  .045 Uiso calc R 1 . . H
  C1'  .0900(2)  .65154(17)  .3778(2)  .0353(6) Uani d . 1 . . C
  C2'  .0898(3)  .65204(17)  .5012(2)  .0352(6) Uani d . 1 . . C
  C3'  -.0074(3)  .7004(2)  .5455(3)  .0465(7) Uani d . 1 . . C
  H3'  -.0104  .7012  .6266  .056 Uiso calc R 1 . . H
  C4'  -.0986(3)  .7466(2)  .4726(3)  .0520(8) Uani d . 1 . . C
  H4'  -.1616  .7782  .5049  .062 Uiso calc R 1 . . H
  C5'  -.0969(3)  .7463(2)  .3525(3)  .0523(8) Uani d . 1 . . C
  H5'  -.1580  .7778  .3031  .063 Uiso calc R 1 . . H
  C6'  -.0032(3)  .69848(19)  .3054(3)  .0435(7) Uani d . 1 . . C
  H6'  -.0026  .6978  .2239  .052 Uiso calc R 1 . . H
  C21'  .1924(3)  .60326(17)  .5843(2)  .0349(6) Uani d . 1 . . C
  C22'  .1807(3)  .51042(17)  .5583(2)  .0390(6) Uani d . 1 . . C
  H22C  .0919  .4918  .5698  .047 Uiso calc R 1 . . H
  H22D  .1915  .5008  .4761  .047 Uiso calc R 1 . . H
  C23'  .2855(3)  .46068(18)  .6377(3)  .0458(7) Uani d . 1 . . C
  H23C  .2718  .4028  .6205  .055 Uiso calc R 1 . . H
  H23D  .3743  .4753  .6203  .055 Uiso calc R 1 . . H
  C24'  .2784(3)  .4755(2)  .7676(3)  .0509(8) Uani d . 1 . . C
  H24C  .3527  .4479  .8147  .061 Uiso calc R 1 . . H
  H24D  .1957  .4525  .7882  .061 Uiso calc R 1 . . H
  C25'  .2838(3)  .56654(19)  .7965(3)  .0466(7) Uani d . 1 . . C
  H25C  .3725  .5874  .7889  .056 Uiso calc R 1 . . H
  H25D  .2685  .5743  .8780  .056 Uiso calc R 1 . . H
  C26'  .1795(3)  .61514(19)  .7152(2)  .0412(7) Uani d . 1 . . C
  H26C  .1892  .6729  .7346  .049 Uiso calc R 1 . . H
  H26D  .0905  .5982  .7291  .049 Uiso calc R 1 . . H
  C1"  .8579(3)  .40234(17) 1.1718(2)  .0359(6) Uani d . 1 . . C
  C2"  .7868(2)  .45894(16) 1.0935(2)  .0343(6) Uani d . 1 . . C
  C3"  .7414(3)  .53069(19) 1.1417(3)  .0461(7) Uani d . 1 . . C
  H3"  .6945  .5690 1.0918  .055 Uiso calc R 1 . . H
  C4"  .7645(3)  .5462(2) 1.2624(3)  .0538(9) Uani d . 1 . . C
  H4"  .7332  .5946 1.2920  .065 Uiso calc R 1 . . H
  C5"  .8328(3)  .4910(2) 1.3383(3)  .0543(9) Uani d . 1 . . C
  H5"  .8478  .5014 1.4192  .065 Uiso calc R 1 . . H
  C6"  .8792(3)  .4195(2) 1.2930(3)  .0481(8) Uani d . 1 . . C
  H6"  .9258  .3819 1.3445  .058 Uiso calc R 1 . . H
  O21"  .67878(17)  .37024(11)  .93218(15)  .0371(4) Uani d . 1 . . O
  C21"  .7619(3)  .44239(16)  .9605(2)  .0353(6) Uani d . 1 . . C
  C22"  .6765(3)  .50840(18)  .8909(3)  .0450(7) Uani d . 1 . . C
  H22E  .5905  .5117  .9202  .054 Uiso calc R 1 . . H
  H22F  .7207  .5610  .9047  .054 Uiso calc R 1 . . H
  C23"  .6527(3)  .4920(2)  .7588(3)  .0550(9) Uani d . 1 . . C
  H23E  .6016  .4417  .7439  .066 Uiso calc R 1 . . H
  H23F  .6002  .5365  .7193  .066 Uiso calc R 1 . . H
  C24"  .7832(4)  .4844(2)  .7082(3)  .0636(10) Uani d . 1 . . C
  H24E  .8297  .5366  .7146  .076 Uiso calc R 1 . . H
  H24F  .7649  .4701  .6249  .076 Uiso calc R 1 . . H
  C25"  .8715(3)  .4191(2)  .7740(3)  .0551(8) Uani d . 1 . . C
  H25E  .9574  .4178  .7443  .066 Uiso calc R 1 . . H
  H25F  .8295  .3658  .7595  .066 Uiso calc R 1 . . H
  C26"  .8939(3)  .43571(18)  .9067(2)  .0390(6) Uani d . 1 . . C
  H26E  .9439  .4864  .9214  .047 Uiso calc R 1 . . H
  H26F  .9478  .3918  .9461  .047 Uiso calc R 1 . . H
  C1*  .9112(3)  .32453(16) 1.1295(2)  .0341(6) Uani d . 1 . . C
  C2*  .8347(3)  .27375(16) 1.0465(2)  .0336(6) Uani d . 1 . . C
  C3*  .8964(3)  .20380(17) 1.0083(3)  .0407(7) Uani d . 1 . . C
  H3*  .8473  .1692  .9538  .049 Uiso calc R 1 . . H
  C4* 1.0285(3)  .1844(2) 1.0490(3)  .0505(8) Uani d . 1 . . C
  H4* 1.0673  .1378 1.0213  .061 Uiso calc R 1 . . H
  C5* 1.1024(3)  .2346(2) 1.1308(3)  .0514(8) Uani d . 1 . . C
  H5* 1.1913  .2220 1.1585  .062 Uiso calc R 1 . . H
  C6* 1.0437(3)  .3036(2) 1.1713(2)  .0442(7) Uani d . 1 . . C
  H6* 1.0933  .3367 1.2275  .053 Uiso calc R 1 . . H
  C21*  .6888(2)  .29368(16)  .9986(2)  .0317(6) Uani d . 1 . . C
  C22*  .5994(3)  .29732(18) 1.0978(2)  .0372(6) Uani d . 1 . . C
  H22G  .6028  .2448 1.1380  .045 Uiso calc R 1 . . H
  H22H  .6345  .3385 1.1552  .045 Uiso calc R 1 . . H
  C23*  .4540(3)  .3178(2) 1.0512(2)  .0440(7) Uani d . 1 . . C
  H23G  .4493  .3725 1.0174  .053 Uiso calc R 1 . . H
  H23H  .4012  .3173 1.1164  .053 Uiso calc R 1 . . H
  C24*  .3951(3)  .2564(2)  .9574(3)  .0535(8) Uani d . 1 . . C
  H24G  .3901  .2027  .9931  .064 Uiso calc R 1 . . H
  H24H  .3048  .2730  .9254  .064 Uiso calc R 1 . . H
  C25*  .4813(3)  .2518(2)  .8583(3)  .0476(7) Uani d . 1 . . C
  H25G  .4465  .2096  .8024  .057 Uiso calc R 1 . . H
  H25H  .4771  .3037  .8164  .057 Uiso calc R 1 . . H
  C26*  .6259(3)  .23264(17)  .9060(2)  .0401(7) Uani d . 1 . . C
  H26G  .6782  .2319  .8406  .048 Uiso calc R 1 . . H
  H26H  .6302  .1783  .9408  .048 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1  .0394(14)  .0376(14)  .0260(13)  .0005(12)  .0057(11)  .0036(12)
  C2  .0384(14)  .0329(14)  .0288(13)  -.0020(12)  .0086(11)  .0010(12)
  C3  .0429(16)  .0444(16)  .0433(16)  .0032(13)  .0114(13)  -.0046(14)
  C4  .062(2)  .0406(16)  .0523(19)  .0042(15)  .0205(16)  -.0108(15)
  C5  .069(2)  .0436(17)  .0381(16)  -.0085(16)  .0103(15)  -.0121(15)
  C6  .0465(16)  .0429(16)  .0323(15)  -.0080(14)  .0026(13)  -.0002(13)
  O21  .0351(10)  .0458(11)  .0313(10)  -.0076(9)  .0055(8)  .0032(9)
  C21  .0319(14)  .0410(15)  .0276(13)  -.0011(12)  .0059(11)  -.0023(12)
  C22  .0363(15)  .0478(16)  .0373(14)  -.0012(13)  .0069(12)  .0046(14)
  C23  .0422(16)  .062(2)  .0419(17)  -.0120(15)  -.0003(13)  .0013(16)
  C24  .0582(19)  .0550(19)  .0493(19)  -.0184(16)  -.0010(15)  -.0053(17)
  C25  .0622(19)  .0405(16)  .0463(17)  -.0039(15)  .0068(15)  -.0046(15)
  C26  .0390(15)  .0389(15)  .0361(15)  -.0025(13)  .0062(12)  .0035(13)
  C1'  .0322(14)  .0410(15)  .0330(14)  -.0065(12)  .0053(11)  -.0028(13)
  C2'  .0337(14)  .0369(14)  .0355(15)  -.0008(12)  .0070(11)  .0000(13)
  C3'  .0483(17)  .0539(18)  .0390(16)  .0097(15)  .0126(14)  -.0031(15)
  C4'  .0460(17)  .0574(19)  .055(2)  .0156(15)  .0149(15)  .0014(17)
  C5'  .0412(17)  .0556(19)  .058(2)  .0088(15)  -.0017(15)  .0030(17)
  C6'  .0401(16)  .0528(18)  .0361(15)  .0010(14)  -.0008(12)  .0021(15)
  C21'  .0323(13)  .0413(15)  .0323(14)  -.0011(12)  .0093(11)  -.0017(13)
  C22'  .0390(15)  .0418(15)  .0359(15)  -.0068(13)  .0035(12)  .0015(13)
  C23'  .0514(17)  .0368(16)  .0483(18)  -.0027(13)  .0034(14)  .0034(14)
  C24'  .0511(18)  .0517(19)  .0490(19)  -.0025(15)  .0039(14)  .0154(16)
  C25'  .0499(17)  .0579(19)  .0320(16)  -.0016(15)  .0059(13)  .0025(14)
  C26'  .0448(16)  .0473(17)  .0330(15)  .0014(14)  .0107(12)  .0003(14)
  C1"  .0332(14)  .0391(15)  .0348(14)  -.0093(12)  .0027(12)  -.0031(12)
  C2"  .0287(13)  .0351(14)  .0394(15)  -.0036(11)  .0049(11)  -.0009(13)
  C3"  .0370(15)  .0410(16)  .060(2)  -.0015(13)  .0072(14)  -.0075(15)
  C4"  .0429(17)  .056(2)  .066(2)  -.0086(16)  .0191(16)  -.0246(18)
  C5"  .0534(19)  .070(2)  .0420(18)  -.0166(18)  .0147(15)  -.0209(18)
  C6"  .0452(17)  .058(2)  .0393(17)  -.0076(15)  -.0004(14)  -.0037(16)
  O21"  .0370(10)  .0344(9)  .0383(11)  -.0065(8)  -.0006(8)  .0046(9)
  C21"  .0343(14)  .0309(13)  .0401(16)  -.0038(12)  .0033(12)  .0011(12)
  C22"  .0406(16)  .0377(15)  .0554(19)  -.0009(13)  .0016(14)  .0107(14)
  C23"  .0506(19)  .060(2)  .052(2)  -.0016(16)  -.0029(15)  .0208(17)
  C24"  .064(2)  .082(3)  .0448(19)  -.012(2)  .0063(16)  .0176(19)
  C25"  .0493(18)  .074(2)  .0442(18)  -.0094(17)  .0152(14)  .0030(17)
  C26"  .0356(14)  .0401(15)  .0411(16)  -.0038(12)  .0046(12)  .0048(13)
  C1*  .0377(15)  .0358(15)  .0286(14)  -.0004(12)  .0035(12)  .0074(12)
  C2*  .0402(14)  .0333(14)  .0286(13)  .0018(12)  .0096(11)  .0062(11)
  C3*  .0479(16)  .0380(15)  .0375(15)  .0047(13)  .0105(13)  .0033(13)
  C4*  .0545(19)  .0491(17)  .0501(18)  .0175(15)  .0156(15)  .0100(16)
  C5*  .0395(17)  .065(2)  .0504(18)  .0135(16)  .0075(14)  .0168(17)
  C6*  .0424(16)  .0516(18)  .0370(16)  -.0001(15)  -.0007(13)  .0094(15)
  C21*  .0382(14)  .0283(13)  .0285(13)  -.0010(11)  .0046(11)  .0001(11)
  C22*  .0441(15)  .0353(14)  .0329(14)  -.0050(13)  .0073(12)  -.0024(13)
  C23*  .0369(15)  .0544(18)  .0429(17)  -.0047(13)  .0132(13)  -.0082(14)
  C24*  .0444(16)  .060(2)  .0555(19)  -.0133(15)  .0066(14)  -.0127(17)
  C25*  .0451(17)  .0523(18)  .0438(17)  -.0092(15)  .0009(13)  -.0137(15)
  C26*  .0462(16)  .0367(15)  .0379(16)  -.0035(13)  .0079(13)  -.0052(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C6 . 1.388(4) ?
  C1 C2 . 1.410(4) y
  C1 C1' . 1.487(4) y
  C2 C3 . 1.392(4) ?
  C2 C21 . 1.531(4) y
  C3 C4 . 1.375(4) ?
  C4 C5 . 1.368(4) ?
  C5 C6 . 1.384(4) ?
  O21 C21 . 1.457(3) y
  O21 C21' . 1.458(3) y
  C21 C22 . 1.524(3) ?
  C21 C26 . 1.545(4) ?
  C22 C23 . 1.525(4) ?
  C23 C24 . 1.514(5) ?
  C24 C25 . 1.509(4) ?
  C25 C26 . 1.524(4) ?
  C1' C6' . 1.391(4) ?
  C1' C2' . 1.407(4) y
  C2' C3' . 1.403(4) ?
  C2' C21' . 1.526(4) y
  C3' C4' . 1.376(4) ?
  C4' C5' . 1.372(4) ?
  C5' C6' . 1.387(4) ?
  C21' C26' . 1.528(4) ?
  C21' C22' . 1.544(4) ?
  C22' C23' . 1.527(4) ?
  C23' C24' . 1.512(4) ?
  C24' C25' . 1.520(5) ?
  C25' C26' . 1.524(4) ?
  C1" C6" . 1.398(4) ?
  C1" C2" . 1.410(4) y
  C1" C1* . 1.483(4) y
  C2" C3" . 1.396(4) ?
  C2" C21" . 1.526(4) y
  C3" C4" . 1.386(4) ?
  C4" C5" . 1.367(5) ?
  C5" C6" . 1.381(5) ?
  O21" C21" . 1.454(3) y
  O21" C21* . 1.456(3) y
  C21" C22" . 1.530(4) ?
  C21" C26" . 1.541(4) ?
  C22" C23" . 1.515(4) ?
  C23" C24" . 1.509(5) ?
  C24" C25" . 1.519(5) ?
  C25" C26" . 1.523(4) ?
  C1* C6* . 1.396(4) ?
  C1* C2* . 1.405(4) y
  C2* C3* . 1.397(4) ?
  C2* C21* . 1.530(3) y
  C3* C4* . 1.383(4) ?
  C4* C5* . 1.380(4) ?
  C5* C6* . 1.378(5) ?
  C21* C26* . 1.524(4) ?
  C21* C22* . 1.539(3) ?
  C22* C23* . 1.525(4) ?
  C23* C24* . 1.525(4) ?
  C24* C25* . 1.517(4) ?
  C25* C26* . 1.515(4) ?